이름: 17-cyclopropylmethyl-3,14β-dihydroxy-4,5α-epoxy-6β-(N-isopropylbenzylamino)morphinan dihydrochloride
SMILES:
CC(C)N(Cc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl.ClMolecular Processing
Molecular formula
C30H40Cl2N2O3
Molecular weight
547.57
Exact mass
546.2416
XLogP
5.08
TPSA
56.17
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
6
Heavy atoms
37
Rings
7
Aromatic rings
2
Saturated rings
3
Aliphatic rings
5
Stereo centers
5
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
3
Fraction Csp3
0.6
Molar refractivity
150.2
Supplementary Information
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